Ligand profile

CHEMBL4750602

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02722 — Agmatinase

Via homolog UniProt P78540 Formula C₁₅H₂₆BN₅O₅
pchembl 6.30 ~501.2 nM
Mol. weight 367.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4750602
UniProt (similar protein)
P78540
pchembl
6.300 (~501.2 nM)
Target protein
KP13_02722

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 367.22 Da
LogP (Crippen) -1.84
H-bond donors 6
H-bond acceptors 7
TPSA 178.79 Ų
Rotatable bonds 7
Aromatic rings 1 / 2
Heavy atoms 26
Fraction sp³ C 0.67
Formula C₁₅H₂₆BN₅O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 178.8
  • −1 ≤ LogP ≤ 5 -1.84
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 367.2
  • LogP ≤ 5 -1.84
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 178.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1N(C(=O)[C@@H](N)Cc2c[nH]cn2)C[C@@H](CCB(O)O)C[C@]1(N)C(=O)O
InChI 
InChI=1S/C15H26BN5O5/c1-9-15(18,14(23)24)5-10(2-3-16(25)26)7-21(9)13(22)12(17)4-11-6-19-8-20-11/h6,8-10,12,25-26H,2-5,7,17-18H2,1H3,(H,19,20)(H,23,24)/t9-,10-,12-,15+/m0/s1
InChIKey 
BUPVCOHXXPKIMZ-PCVQNBPASA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00491

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02722.

PDB 12

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)